6EA4

ERAP2 bound to Aryl Sulfonamide Uncompetitive Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-29
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	75.233, 135.453, 127.283
Unit cell angles	90.00, 90.11, 90.00

Refinement procedure

Resolution	29.290 - 2.450
R-factor	0.2087
Rwork	0.208
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3se6
RMSD bond length	0.002
RMSD bond angle	0.487
Data reduction software	XDS (March 30, 2013)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.895	29.895	2.580
High resolution limit [Å]	2.450	7.750	2.451
Rmerge	0.087	0.021	1.044
Rmeas	0.097	0.031	1.355
Rpim	0.050	0.016	0.687
Number of reflections	90906	2746	13596
<I/σ(I)>	11.9	29.2	0.8
Completeness [%]	97.2	90.6	99.7
Redundancy	3.8	3.6	3.8
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	297	10% PEG 8000, 20% ethylene glycol, 61 mM MES, 39 mM imidazole, 20 mM sodium-L-glutamate, 20 mM D-L-alanine, 20 mM glycine, 20 mM D-L-lysine, 20 mM D-L-serine (Morpheus H2)